1-[2-oxo-2-(3-oxo-1,4-diazepan-1-yl)ethyl]triazole-4-carboxylic acid

C10H13N5O4 — CID 66289145

IUPAC1-[2-oxo-2-(3-oxo-1,4-diazepan-1-yl)ethyl]triazole-4-carboxylic acid
SMILESO=C1CN(C(=O)Cn2cc(C(=O)O)nn2)CCCN1
InChIInChI=1S/C10H13N5O4/c16-8-5-14(3-1-2-11-8)9(17)6-15-4-7(10(18)19)12-13-15/h4H,1-3,5-6H2,(H,11,16)(H,18,19)
InChIKeyOGAUKKJGCLXVLW-UHFFFAOYSA-N
MW267.24 g/mol
LogP-1.68
Rot. Bonds3

About 1-[2-oxo-2-(3-oxo-1,4-diazepan-1-yl)ethyl]triazole-4-carboxylic acid

1-[2-oxo-2-(3-oxo-1,4-diazepan-1-yl)ethyl]triazole-4-carboxylic acid (PubChem CID 66289145) has the molecular formula C10H13N5O4 and a molecular weight of 267.24 g/mol. Its IUPAC name is 1-[2-oxo-2-(3-oxo-1,4-diazepan-1-yl)ethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-oxo-2-(3-oxo-1,4-diazepan-1-yl)ethyl]triazole-4-carboxylic acid
PubChem CID66289145
Molecular FormulaC10H13N5O4
Molecular Weight267.24 g/mol
Exact Mass267.10
IUPAC Name1-[2-oxo-2-(3-oxo-1,4-diazepan-1-yl)ethyl]triazole-4-carboxylic acid
SMILESO=C1CN(C(=O)Cn2cc(C(=O)O)nn2)CCCN1
InChIInChI=1S/C10H13N5O4/c16-8-5-14(3-1-2-11-8)9(17)6-15-4-7(10(18)19)12-13-15/h4H,1-3,5-6H2,(H,11,16)(H,18,19)
InChIKeyOGAUKKJGCLXVLW-UHFFFAOYSA-N
XLogP-1.68
TPSA117.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.24
LogP ≤ 5-1.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-oxo-2-(3-oxo-1,4-diazepan-1-yl)ethyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[2-oxo-2-(3-oxo-1,4-diazepan-1-yl)ethyl]triazole-4-carboxylic acid (CID 66289145) is 1-[2-oxo-2-(3-oxo-1,4-diazepan-1-yl)ethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-oxo-2-(3-oxo-1,4-diazepan-1-yl)ethyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-oxo-2-(3-oxo-1,4-diazepan-1-yl)ethyl]triazole-4-carboxylic acid is O=C1CN(C(=O)Cn2cc(C(=O)O)nn2)CCCN1.
What is the InChIKey of 1-[2-oxo-2-(3-oxo-1,4-diazepan-1-yl)ethyl]triazole-4-carboxylic acid?
The InChIKey is OGAUKKJGCLXVLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N5O4/c16-8-5-14(3-1-2-11-8)9(17)6-15-4-7(10(18)19)12-13-15/h4H,1-3,5-6H2,(H,11,16)(H,18,19).
What are the key properties of 1-[2-oxo-2-(3-oxo-1,4-diazepan-1-yl)ethyl]triazole-4-carboxylic acid?
1-[2-oxo-2-(3-oxo-1,4-diazepan-1-yl)ethyl]triazole-4-carboxylic acid has a molecular weight of 267.24 g/mol, XLogP of -1.68, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-oxo-2-(3-oxo-1,4-diazepan-1-yl)ethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 66289145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).